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Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects.

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Title: Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects.
Authors: Montesino Castillo, Susana Margarita1 (AUTHOR) susanamontesinocastillo@gmail.com, Méndez Hernández, Ronaldo R.1 (AUTHOR) ronaldo.mendez@instec.cu, Codorniú Pujals, Daniel1 (AUTHOR) dcodorniu@instec.cu, Márquez Mijares, Maykel1 (AUTHOR) mmarquez@instec.cu
Source: Journal of Nanoparticle Research. May2026, Vol. 28 Issue 5, p1-14. 14p.
Subjects: Point defects, Fullerenes, Electronic materials, Irradiation, Computational chemistry, Nanostructured materials
Abstract: This study investigates the influence of irra-diation-induced point defects: single vacancies, divacancies, and Stone-Wales defects on the electronic properties of carbon fullerenes (C60, C240, C540) and carbon nano-onions (C60@C240, C240@C540, C60@C240@C540). Using the Density Functional Tight Binding (DFTB) method, geometries were optimized, and defect formation energies were calculated. Key electronic properties, including density of states (DOS), charge density differences, HOMO-LUMO gaps, and electron diffusion pathways, were analyzed. Results reveal that defects significantly alter electronic states and structural stability, with divacancies near pentagonal regions driving geometric transformations. This work provides a computational framework for understanding radiation-induced defect dynamics in carbon nanomaterials, offering insights for applications in nanotechnology and materials science. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Nanoparticle Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 194163040
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Nanoparticle+Research%22">Journal of Nanoparticle Research</searchLink>. May2026, Vol. 28 Issue 5, p1-14. 14p.
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  Data: <searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Fullerenes%22">Fullerenes</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+materials%22">Electronic materials</searchLink><br /><searchLink fieldCode="DE" term="%22Irradiation%22">Irradiation</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Nanostructured+materials%22">Nanostructured materials</searchLink>
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  Label: Abstract
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  Data: This study investigates the influence of irra-diation-induced point defects: single vacancies, divacancies, and Stone-Wales defects on the electronic properties of carbon fullerenes (C60, C240, C540) and carbon nano-onions (C60@C240, C240@C540, C60@C240@C540). Using the Density Functional Tight Binding (DFTB) method, geometries were optimized, and defect formation energies were calculated. Key electronic properties, including density of states (DOS), charge density differences, HOMO-LUMO gaps, and electron diffusion pathways, were analyzed. Results reveal that defects significantly alter electronic states and structural stability, with divacancies near pentagonal regions driving geometric transformations. This work provides a computational framework for understanding radiation-induced defect dynamics in carbon nanomaterials, offering insights for applications in nanotechnology and materials science. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Journal of Nanoparticle Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1007/s11051-026-06642-w
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      – Code: eng
        Text: English
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        PageCount: 14
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    Subjects:
      – SubjectFull: Point defects
        Type: general
      – SubjectFull: Fullerenes
        Type: general
      – SubjectFull: Electronic materials
        Type: general
      – SubjectFull: Irradiation
        Type: general
      – SubjectFull: Computational chemistry
        Type: general
      – SubjectFull: Nanostructured materials
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      – TitleFull: Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects.
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            NameFull: Montesino Castillo, Susana Margarita
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            NameFull: Méndez Hernández, Ronaldo R.
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            NameFull: Codorniú Pujals, Daniel
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            NameFull: Márquez Mijares, Maykel
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            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
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